2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane

C18H28O4S — CID 11046090

IUPAC2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane
SMILESCC(C)CC1(C[C@@H](C)CCS(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C18H28O4S/c1-15(2)13-18(21-10-11-22-18)14-16(3)9-12-23(19,20)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3/t16-/m0/s1
InChIKeyMHPUNJPWWBUXPI-INIZCTEOSA-N
MW340.49 g/mol
LogP3.67
Rot. Bonds8

About 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane

2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane (PubChem CID 11046090) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane
PubChem CID11046090
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Name2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane
SMILESCC(C)CC1(C[C@@H](C)CCS(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C18H28O4S/c1-15(2)13-18(21-10-11-22-18)14-16(3)9-12-23(19,20)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3/t16-/m0/s1
InChIKeyMHPUNJPWWBUXPI-INIZCTEOSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
(6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide
CID 14383673
2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
(3'S,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5467538
(3'S,3'aR,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 11970007
2-Propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
CID 67054904
3-Propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
CID 67054905
2-[2-[3-(Trifluoromethyl)phenyl]sulfonylpropan-2-yl]-5,8-dioxaspiro[3.4]octane
CID 68353554
2-[4-(1,4-Dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150114811

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane?
The IUPAC name of 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane (CID 11046090) is 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane.
What is the SMILES notation for 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane?
The canonical SMILES for 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane is CC(C)CC1(C[C@@H](C)CCS(=O)(=O)c2ccccc2)OCCO1.
What is the InChIKey of 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane?
The InChIKey is MHPUNJPWWBUXPI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28O4S/c1-15(2)13-18(21-10-11-22-18)14-16(3)9-12-23(19,20)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane?
2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane has a molecular weight of 340.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane is sourced from PubChem (CID 11046090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).